#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207913.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7207913
loop_
_publ_author_name
'Yao, Qingxia'
'Su, Jie'
'Cheung, Ocean'
'Liu, Qingling'
'Hedin, Niklas'
'Zou, Xiaodong'
_publ_section_title
;
 Interpenetrated metal--organic frameworks and their uptake of CO2 at
 relatively low pressures
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10345
_journal_paper_doi               10.1039/c2jm15933c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C24 H12.25 O14 Zn4.13'
_chemical_formula_weight         794.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   18.4010(10)
_cell_length_b                   18.4010(10)
_cell_length_c                   44.057(3)
_cell_measurement_reflns_used    5477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3903
_cell_measurement_theta_min      4.1178
_cell_volume                     12919.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            29350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.362
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+273.2506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                2450
_reflns_number_total             3211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm15933c.txt
_cod_data_source_block           SUMOF-2
_cod_original_cell_volume        12918.9(14)
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7207913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.38975(4) 0.61025(4) -0.00048(2) 0.0308(3) Uani 1 2 d S
Zn2 Zn 0.3333 0.6667 0.06086(4) 0.0374(5) Uani 1 6 d S
Zn3 Zn 0.60881(5) 0.39119(5) 0.19597(3) 0.0484(4) Uani 1 2 d S
Zn4 Zn 0.6667 0.3333 0.13789(4) 0.0316(5) Uani 1 6 d S
Zn5 Zn 0.3333 0.6667 0.1667 0.067(2) Uani 0.50 12 d SPD
O1 O 0.3333 0.6667 0.0149(2) 0.028(2) Uani 1 6 d S
O2 O 0.6667 0.3333 0.1813(3) 0.039(3) Uani 1 6 d S
O3 O 0.6108(2) 0.3892(2) 0.11996(17) 0.054(2) Uani 1 2 d S
O4 O 0.3171(4) 0.5140(4) -0.02657(14) 0.0579(16) Uani 1 1 d .
O5 O 0.6802(6) 0.4874(5) 0.2188(2) 0.105(3) Uani 1 1 d .
O6 O 0.5705(3) 0.4295(3) 0.16141(19) 0.070(3) Uani 1 2 d S
O7 O 0.4358(3) 0.5642(3) 0.02825(18) 0.056(2) Uani 1 2 d S
O8 O 0.4254(12) 0.6337(11) 0.0667(3) 0.113(10) Uani 0.50 1 d P
C4 C 0.5768(4) 0.4232(4) 0.1334(2) 0.041(2) Uani 1 2 d SD
C5 C 0.2414(4) 0.4829(7) -0.0336(2) 0.048(3) Uani 1 2 d S
C6 C 0.2522(7) 0.3709(8) -0.0615(3) 0.099(5) Uani 1 1 d .
H6 H 0.3087 0.3957 -0.0564 0.119 Uiso 1 1 calc R
C7 C 0.7512(7) 0.6301(8) 0.2549(3) 0.103(5) Uani 1 1 d .
H7 H 0.6948 0.6040 0.2495 0.124 Uiso 1 1 calc R
C9 C 0.2034(4) 0.4067(9) -0.0524(3) 0.065(4) Uani 1 2 d S
C10 C 0.4472(8) 0.5884(8) 0.0556(3) 0.043(5) Uani 0.50 1 d PD
C13 C 0.7574(6) 0.5148(13) 0.2271(5) 0.115(8) Uani 1 2 d S
C14 C 0.7973(5) 0.5946(11) 0.2461(4) 0.093(6) Uani 1 2 d S
C15 C 0.4826(8) 0.5455(8) 0.07553(19) 0.055(6) Uani 0.50 1 d PGD
C20 C 0.4956(9) 0.5669(7) 0.1061(2) 0.073(7) Uani 0.50 1 d PGD
H20 H 0.4824 0.6059 0.1139 0.087 Uiso 0.50 1 calc PR
C16 C 0.5284(10) 0.5300(10) 0.12509(18) 0.081(10) Uani 0.50 1 d PGD
H16 H 0.5371 0.5443 0.1455 0.097 Uiso 0.50 1 calc PR
C8 C 0.5481(15) 0.4717(15) 0.11350(17) 0.035(5) Uani 0.50 1 d PGD
C3 C 0.535(2) 0.4503(19) 0.08293(19) 0.053(6) Uani 0.50 1 d PGD
H3 H 0.5463 0.4103 0.0748 0.063 Uiso 0.50 1 calc PR
C2 C 0.5023(16) 0.4945(15) 0.06389(14) 0.064(4) Uani 1 2 d SGD
H2 H 0.4962 0.4846 0.0431 0.076 Uiso 0.50 1 calc PR
O9 O 0.3333 0.6667 0.1100(8) 0.077(10) Uani 0.50 6 d SP
H9 H 0.3091 0.6909 0.1162 0.092 Uiso 0.17 2 calc SPR
O10 O 0.2674(7) 0.5348(14) 0.1477(8) 0.168(14) Uiso 0.50 2 d SPD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O7 118.5(4) . .
O1 Zn1 O4 112.6(2) . .
O7 Zn1 O4 103.7(2) . .
O1 Zn1 O4 112.6(2) . 22_665
O7 Zn1 O4 103.7(2) . 22_665
O4 Zn1 O4 104.2(4) . 22_665
O1 Zn1 Zn1 35.86(15) . 2_665
O7 Zn1 Zn1 130.96(19) . 2_665
O4 Zn1 Zn1 124.04(19) . 2_665
O4 Zn1 Zn1 76.74(17) 22_665 2_665
O1 Zn1 Zn1 35.86(15) . 3_565
O7 Zn1 Zn1 130.96(19) . 3_565
O4 Zn1 Zn1 76.74(17) . 3_565
O4 Zn1 Zn1 124.04(19) 22_665 3_565
Zn1 Zn1 Zn1 60.0 2_665 3_565
O1 Zn2 O8 97.1(4) . 2_665
O1 Zn2 O8 97.1(4) . 23
O8 Zn2 O8 88.6(10) 2_665 23
O1 Zn2 O8 97.1(4) . 24_565
O8 Zn2 O8 30.3(11) 2_665 24_565
O8 Zn2 O8 118.51(16) 23 24_565
O1 Zn2 O8 97.1(4) . 3_565
O8 Zn2 O8 118.51(16) 2_665 3_565
O8 Zn2 O8 30.3(11) 23 3_565
O8 Zn2 O8 147.4(11) 24_565 3_565
O1 Zn2 O8 97.1(4) . .
O8 Zn2 O8 118.51(16) 2_665 .
O8 Zn2 O8 147.4(11) 23 .
O8 Zn2 O8 88.6(10) 24_565 .
O8 Zn2 O8 118.51(16) 3_565 .
O1 Zn2 O8 97.1(4) . 22_665
O8 Zn2 O8 147.4(11) 2_665 22_665
O8 Zn2 O8 118.51(16) 23 22_665
O8 Zn2 O8 118.51(17) 24_565 22_665
O8 Zn2 O8 88.6(10) 3_565 22_665
O8 Zn2 O8 30.3(11) . 22_665
O1 Zn2 O9 180.000(3) . .
O8 Zn2 O9 82.9(4) 2_665 .
O8 Zn2 O9 82.9(4) 23 .
O8 Zn2 O9 82.9(4) 24_565 .
O8 Zn2 O9 82.9(4) 3_565 .
O8 Zn2 O9 82.9(4) . .
O8 Zn2 O9 82.9(4) 22_665 .
O5 Zn3 O5 109.8(6) . 22_665
O5 Zn3 O6 106.6(3) . .
O5 Zn3 O6 106.6(3) 22_665 .
O5 Zn3 O2 112.1(3) . .
O5 Zn3 O2 112.1(3) 22_665 .
O6 Zn3 O2 109.4(4) . .
O5 Zn3 Zn4 123.8(3) . .
O5 Zn3 Zn4 123.8(3) 22_665 .
O6 Zn3 Zn4 74.5(3) . .
O2 Zn3 Zn4 34.9(3) . .
O2 Zn4 O3 113.9(2) . 2_655
O2 Zn4 O3 113.9(2) . 3_665
O3 Zn4 O3 104.7(3) 2_655 3_665
O2 Zn4 O3 113.9(2) . .
O3 Zn4 O3 104.7(3) 2_655 .
O3 Zn4 O3 104.7(3) 3_665 .
O2 Zn4 Zn3 35.78(3) . 3_665
O3 Zn4 Zn3 126.61(18) 2_655 3_665
O3 Zn4 Zn3 78.2(2) 3_665 3_665
O3 Zn4 Zn3 126.60(18) . 3_665
O2 Zn4 Zn3 35.78(3) . 2_655
O3 Zn4 Zn3 78.2(2) 2_655 2_655
O3 Zn4 Zn3 126.61(18) 3_665 2_655
O3 Zn4 Zn3 126.60(18) . 2_655
Zn3 Zn4 Zn3 60.84(5) 3_665 2_655
O2 Zn4 Zn3 35.78(3) . .
O3 Zn4 Zn3 126.61(18) 2_655 .
O3 Zn4 Zn3 126.61(18) 3_665 .
O3 Zn4 Zn3 78.2(2) . .
Zn3 Zn4 Zn3 60.84(5) 3_665 .
Zn3 Zn4 Zn3 60.84(5) 2_655 .
O10 Zn5 O10 179.997(3) 27 3_565
O10 Zn5 O10 72.9(11) 27 .
O10 Zn5 O10 107.1(11) 3_565 .
O10 Zn5 O10 72.9(11) 27 2_665
O10 Zn5 O10 107.1(11) 3_565 2_665
O10 Zn5 O10 107.1(11) . 2_665
O10 Zn5 O10 107.1(11) 27 25_565
O10 Zn5 O10 72.9(11) 3_565 25_565
O10 Zn5 O10 180.0(8) . 25_565
O10 Zn5 O10 72.9(11) 2_665 25_565
O10 Zn5 O10 107.1(11) 27 26_455
O10 Zn5 O10 72.9(11) 3_565 26_455
O10 Zn5 O10 72.9(11) . 26_455
O10 Zn5 O10 179.997(2) 2_665 26_455
O10 Zn5 O10 107.1(11) 25_565 26_455
Zn1 O1 Zn1 108.3(3) 3_565 2_665
Zn1 O1 Zn1 108.3(3) 3_565 .
Zn1 O1 Zn1 108.3(3) 2_665 .
Zn1 O1 Zn2 110.6(3) 3_565 .
Zn1 O1 Zn2 110.6(3) 2_665 .
Zn1 O1 Zn2 110.6(3) . .
Zn4 O2 Zn3 109.4(3) . 3_665
Zn4 O2 Zn3 109.4(3) . 2_655
Zn3 O2 Zn3 109.6(3) 3_665 2_655
Zn4 O2 Zn3 109.4(3) . .
Zn3 O2 Zn3 109.6(3) 3_665 .
Zn3 O2 Zn3 109.6(3) 2_655 .
C4 O3 Zn4 127.4(7) . .
C5 O4 Zn1 131.0(6) . .
C13 O5 Zn3 128.9(8) . .
C4 O6 Zn3 132.0(8) . .
C10 O7 C10 30.0(12) . 22_665
C10 O7 Zn1 120.1(8) . .
C10 O7 Zn1 120.1(8) 22_665 .
C10 O8 Zn2 139.4(12) . .
O3 C4 O6 127.9(10) . .
O3 C4 C8 115.6(9) . 22_665
O6 C4 C8 116.1(10) . 22_665
O3 C4 C8 115.6(8) . .
O6 C4 C8 116.1(10) . .
C8 C4 C8 14(2) 22_665 .
O4 C5 O4 124.2(10) 23 .
O4 C5 C9 117.8(5) 23 .
O4 C5 C9 117.8(5) . .
C7 C6 C9 117.4(10) 35_544 .
C14 C7 C6 122.4(11) . 29
C6 C9 C6 120.8(12) 23 .
C6 C9 C5 119.6(6) 23 .
C6 C9 C5 119.6(6) . .
O8 C10 O7 125.3(14) . .
O8 C10 C15 120.4(14) . .
O7 C10 C15 113.8(12) . .
O5 C13 O5 128.0(13) 23_655 .
O5 C13 C14 115.8(7) 23_655 .
O5 C13 C14 115.8(7) . .
C7 C14 C7 119.4(13) . 23_655
C7 C14 C13 120.3(6) . .
C7 C14 C13 120.3(6) 23_655 .
C2 C15 C20 121.5(4) 22_665 .
C2 C15 C2 3(3) 22_665 .
C20 C15 C2 121.9 . .
C2 C15 C10 120.4(9) 22_665 .
C20 C15 C10 117.9(8) . .
C2 C15 C10 120.2(8) . .
C16 C20 C15 120.0 . .
C20 C16 C8 120.0 . .
C16 C8 C3 120.0 . .
C16 C8 C4 122.8(7) . .
C3 C8 C4 117.0(7) . .
C2 C3 C8 116.8 . .
C3 C2 C15 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.921(4) .
Zn1 O7 1.937(7) .
Zn1 O4 1.969(5) .
Zn1 O4 1.969(5) 22_665
Zn1 Zn1 3.114(2) 2_665
Zn1 Zn1 3.114(2) 3_565
Zn2 O1 2.025(10) .
Zn2 O8 2.080(15) 2_665
Zn2 O8 2.080(15) 23
Zn2 O8 2.080(15) 24_565
Zn2 O8 2.080(15) 3_565
Zn2 O8 2.080(15) .
Zn2 O8 2.080(15) 22_665
Zn2 O9 2.16(3) .
Zn3 O5 1.883(7) .
Zn3 O5 1.883(7) 22_665
Zn3 O6 1.953(8) .
Zn3 O2 1.955(4) .
Zn3 Zn4 3.154(2) .
Zn4 O2 1.911(12) .
Zn4 O3 1.948(8) 2_655
Zn4 O3 1.948(8) 3_665
Zn4 O3 1.948(8) .
Zn4 Zn3 3.154(2) 3_665
Zn4 Zn3 3.154(2) 2_655
Zn5 O10 2.262(18) 27
Zn5 O10 2.262(18) 3_565
Zn5 O10 2.262(18) .
Zn5 O10 2.262(19) 2_665
Zn5 O10 2.262(18) 25_565
Zn5 O10 2.262(18) 26_455
O1 Zn1 1.921(4) 3_565
O1 Zn1 1.921(4) 2_665
O2 Zn3 1.955(4) 3_665
O2 Zn3 1.955(4) 2_655
O3 C4 1.237(13) .
O4 C5 1.251(7) .
O5 C13 1.300(10) .
O6 C4 1.249(13) .
O7 C10 1.266(16) .
O7 C10 1.266(16) 22_665
O8 C10 1.195(19) .
C4 C8 1.522(12) 22_665
C4 C8 1.522(12) .
C5 O4 1.251(7) 23
C5 C9 1.470(16) .
C6 C7 1.398(14) 35_544
C6 C9 1.413(12) .
C7 C14 1.361(14) .
C7 C6 1.398(14) 29
C9 C6 1.413(12) 23
C10 C15 1.528(15) .
C13 O5 1.300(10) 23_655
C13 C14 1.521(19) .
C14 C7 1.361(14) 23_655
C15 C2 1.259(10) 22_665
C15 C20 1.3900 .
C15 C2 1.2705 .
C20 C16 1.3900 .
C16 C8 1.3900 .
C8 C3 1.3900 .
C3 C2 1.4896 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.049 -0.034 0.000 5352 585 ' '
